ArticleJournal of cheminformatics2019
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.
Article in Journal of cheminformatics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 75 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
75 citing papers in PubMed.
- MMP2Mol: a matched molecular pairs-based framework for ligand-based de novo drug design.Briefings in bioinformatics · 2026Article
- Thyme, Oregano, and Cinnamon Essential Oils: Investigating Their Molecular Mechanism of Action for the Treatment of Bacteria-Induced Cystitis.ACS omega · 2026Article
- A pathway to next-generation mast cell stabilizers identified through the novel Phytomedical Analytics for Research Optimization at scale data platform.Frontiers in pharmacology · 2026Article
- On the Question of the Regio-, Stereoselectivity and the Molecular Mechanism of the (3+2) Cycloaddition Reaction Between (Molecules (Basel, Switzerland) · 2025Article
- Repurposing clinically safe drugs for DNA repair pathway choice in CRISPR genome editing and synthetic lethality.Nature communications · 2025Article
- Tongxinluo alleviates myocardial ischemia-reperfusion injury by inhibiting the pyroptosis of endothelial cells via the NLRP3/Caspase-1/GSDMD signaling pathway.Journal of molecular histology · 2025Article
- A pathway to next-generation mast cell stabilizers identified through the novel Phytomedical Analytics for Research Optimization at Scale data platform.bioRxiv : the preprint server for biology · 2025Article
- Silymarin induces multiple myeloma cell apoptosis by inhibiting the JAK2/STAT3 signaling pathway.Oncology letters · 2025Article
- Refining Drug-Induced Cholestasis Prediction: An Explainable Consensus Model Integrating Chemical and Biological Fingerprints.Journal of chemical information and modeling · 2025Article
- Predicting Liver-Related In Vitro Endpoints with Machine Learning to Support Early Detection of Drug-Induced Liver Injury.Chemical research in toxicology · 2025Article
- Fifteen years of ChEMBL and its role in cheminformatics and drug discovery.Journal of cheminformatics · 2025Review
- Data Mining Approach to Melatonin Treatment in Alzheimer's Disease: New Gene TargetsInternational journal of molecular sciences · 2025Article
- Reliable machine learning models in genomic medicine using conformal prediction.Frontiers in bioinformatics · 2025Review
- Quantitative structure-activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.Journal of cheminformatics · 2024Article
- Design of Promising Thiazoloindazole-Based Acetylcholinesterase Inhibitors Guided by Molecular Docking and Experimental Insights.ACS chemical neuroscience · 2024Article
- Developing a Semi-Supervised Approach Using a PU-Learning-Based Data Augmentation Strategy for Multitarget Drug Discovery.International journal of molecular sciences · 2024Article
- Development and Evaluation of Conformal Prediction Methods for Quantitative Structure-Activity Relationship.ACS omega · 2024Article
- CPSign: conformal prediction for cheminformatics modeling.Journal of cheminformatics · 2024Article
- Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling.Nature communications · 2024Article
- Enzymatic Metabolic Switches of Astrocyte Response to Lipotoxicity as Potential Therapeutic Targets for Nervous System Diseases.Pharmaceuticals (Basel, Switzerland) · 2024Article
15 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
Structure-activity relationship modelling is frequently used in the early stage of drug discovery to assess the activity of a compound on one or several targets, and can also be used to assess the interaction of compounds with liability targets. QSAR models have been used for these and related applications over many years, with good success. Conformal prediction is a relatively new QSAR approach that provides information on the certainty of a prediction, and so helps in decision-making. However, it is not always clear how best to make use of this additional information. In this article, we describe a case study that directly compares conformal prediction with traditional QSAR methods for large-scale predictions of target-ligand binding. The ChEMBL database was used to extract a data set comprising data from 550 human protein targets with different bioactivity profiles. For each target, a QSAR model and a conformal predictor were trained and their results compared. The models were then evaluated on new data published since the original models were built to simulate a "real world" application. The comparative study highlights the similarities between the two techniques but also some differences that it is important to bear in mind when the methods are used in practical drug discovery applications.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.